8-fluoro-3-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 680420
• 分子式: C19H22FN3O2S
• 平均质量: 375.4602832
• 单一同位素质量: 375.14167618
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(c1c[nH]c2c(c1=O)cccc2F)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H22FN3O2S/c20-16-3-1-2-14-17(16)21-12-15(18(14)24)19(25)23-6-4-13(5-7-23)22-8-10-26-11-9-22/h1-3,12-13H,4-11H2,(H,21,24)
• InChIKey: QZLAKWGGEIZHFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-3-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-fluoro-3-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1H-quinolin-4-one
• 别名: 8-fluoro-3-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.0171123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.65448666
• LogD (pH = 7.4): 0.66014963
• Log P: 0.6548026
• 摩尔折射率: 103.7362 cm^3
• 极化性: 38.511517 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.24
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2